A highly optimized code for calculating atomic data at neutron star magnetic field strengths using a doubly self-consistent Hartree–Fock–Roothaan method

Abstract Our previously published code for calculating energies and bound–bound transitions of medium-Z elements at neutron star magnetic field strengths [D. Engel, M. Klews, G. Wunner, Comput. Phys. Comm. 180 (2009) 302–311] was based on the adiabatic approximation. It assumes a complete decoupling of the (fast) gyration of the electrons under the action of the magnetic field and the (slow) bound motion along the field under the action of the Coulomb forces. For the single-particle orbitals this impl... Title of program: HFFERII Catalogue Id: AECC_v2_0 Nature of problem Quantitative modellings of features observed in the X-ray spectra of isolated magnetic neutron stars are hampered by the lack of sufficiently large and accurate databases for atoms and ions up to the last fusion product, iron, at strong magnetic field strengths. Our code is intended to provide a powerful tool for calculating energies and oscillator strengths of medium-Z atoms and ions at neutron star magnetic field strengths with sufficient accuracy in a routine way to create such databases. Versions of this program held in the CPC repository in Mendeley Data AECC_v1_0; HFFEM; 10.1016/j.cpc.2008.09.008 AECC_v2_0; HFFERII; 10.1016/j.cpc.2012.02.011 AECC_v2_1; HFFERII; 10.1016/j.cpc.2014.02.007 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)摘要 我们此前发表的用于计算中子星磁场强度下中重Z（medium-Z）元素能级及束缚-束缚跃迁（bound–bound transitions）的代码[D. Engel, M. Klews, G. Wunner, Comput. Phys. Comm. 180 (2009) 302–311]基于绝热近似（adiabatic approximation）。该近似假设电子在磁场作用下的快速回旋运动（gyration），与电子在库仑力（Coulomb forces）作用下沿磁场的慢速束缚运动完全解耦。针对单粒子轨道（single-particle orbitals），本研究…… 程序名称：HFFERII 目录编号：AECC_v2_0 问题本质 孤立磁化中子星的X射线光谱中观测到的特征的定量建模，因缺乏强磁场下直至最终聚变产物铁的中重Z原子和离子的足够大且精确的数据库而受到制约。本程序旨在提供一款强大工具，能够以常规方式足够精确地计算中子星磁场强度下中重Z原子和离子的能级与振子强度（oscillator strengths），以构建此类数据库。 Mendeley Data中CPC程序库收录的本程序版本 AECC_v1_0; HFFEM; 10.1016/j.cpc.2008.09.008 AECC_v2_0; HFFERII; 10.1016/j.cpc.2012.02.011 AECC_v2_1; HFFERII; 10.1016/j.cpc.2014.02.007 本程序源自贝尔法斯特女王大学维护的CPC程序库（1969-2019）